[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[4-[2-[prop-2-ynyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]acetyl]oxyphenyl]benzimidazol-1-yl]acetate

C39H40F3N5O4 — CID 129231100

IUPAC[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[4-[2-[prop-2-ynyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]acetyl]oxyphenyl]benzimidazol-1-yl]acetate
SMILESC#CCN(CC(=O)Oc1ccc(-c2nc3ccccc3n2CC(=O)O[C@@H]2C[C@H](C)CCC2C(C)C)cc1)Cc1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C39H40F3N5O4/c1-5-20-46(22-27-11-15-29(16-12-27)38(44-45-38)39(40,41)42)23-35(48)50-30-17-13-28(14-18-30)37-43-32-8-6-7-9-33(32)47(37)24-36(49)51-34-21-26(4)10-19-31(34)25(2)3/h1,6-9,11-18,25-26,31,34H,10,19-24H2,2-4H3/t26-,31?,34-/m1/s1
InChIKeyIVBNMEOKSCZQPM-VUUSOUPTSA-N
MW699.77 g/mol
LogP7.93
Rot. Bonds12

About [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[4-[2-[prop-2-ynyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]acetyl]oxyphenyl]benzimidazol-1-yl]acetate

[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[4-[2-[prop-2-ynyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]acetyl]oxyphenyl]benzimidazol-1-yl]acetate (PubChem CID 129231100) has the molecular formula C39H40F3N5O4 and a molecular weight of 699.77 g/mol. Its IUPAC name is [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[4-[2-[prop-2-ynyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]acetyl]oxyphenyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Name[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[4-[2-[prop-2-ynyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]acetyl]oxyphenyl]benzimidazol-1-yl]acetate
PubChem CID129231100
Molecular FormulaC39H40F3N5O4
Molecular Weight699.77 g/mol
Exact Mass699.30
IUPAC Name[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[4-[2-[prop-2-ynyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]acetyl]oxyphenyl]benzimidazol-1-yl]acetate
SMILESC#CCN(CC(=O)Oc1ccc(-c2nc3ccccc3n2CC(=O)O[C@@H]2C[C@H](C)CCC2C(C)C)cc1)Cc1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C39H40F3N5O4/c1-5-20-46(22-27-11-15-29(16-12-27)38(44-45-38)39(40,41)42)23-35(48)50-30-17-13-28(14-18-30)37-43-32-8-6-7-9-33(32)47(37)24-36(49)51-34-21-26(4)10-19-31(34)25(2)3/h1,6-9,11-18,25-26,31,34H,10,19-24H2,2-4H3/t26-,31?,34-/m1/s1
InChIKeyIVBNMEOKSCZQPM-VUUSOUPTSA-N
XLogP7.93
TPSA98.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.77
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[4-[2-[prop-2-ynyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]acetyl]oxyphenyl]benzimidazol-1-yl]acetate?
The IUPAC name of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[4-[2-[prop-2-ynyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]acetyl]oxyphenyl]benzimidazol-1-yl]acetate (CID 129231100) is [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[4-[2-[prop-2-ynyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]acetyl]oxyphenyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[4-[2-[prop-2-ynyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]acetyl]oxyphenyl]benzimidazol-1-yl]acetate?
The canonical SMILES for [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[4-[2-[prop-2-ynyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]acetyl]oxyphenyl]benzimidazol-1-yl]acetate is C#CCN(CC(=O)Oc1ccc(-c2nc3ccccc3n2CC(=O)O[C@@H]2C[C@H](C)CCC2C(C)C)cc1)Cc1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[4-[2-[prop-2-ynyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]acetyl]oxyphenyl]benzimidazol-1-yl]acetate?
The InChIKey is IVBNMEOKSCZQPM-VUUSOUPTSA-N. The full InChI is InChI=1S/C39H40F3N5O4/c1-5-20-46(22-27-11-15-29(16-12-27)38(44-45-38)39(40,41)42)23-35(48)50-30-17-13-28(14-18-30)37-43-32-8-6-7-9-33(32)47(37)24-36(49)51-34-21-26(4)10-19-31(34)25(2)3/h1,6-9,11-18,25-26,31,34H,10,19-24H2,2-4H3/t26-,31?,34-/m1/s1.
What are the key properties of [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[4-[2-[prop-2-ynyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]acetyl]oxyphenyl]benzimidazol-1-yl]acetate?
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[4-[2-[prop-2-ynyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]acetyl]oxyphenyl]benzimidazol-1-yl]acetate has a molecular weight of 699.77 g/mol, XLogP of 7.93, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[4-[2-[prop-2-ynyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]amino]acetyl]oxyphenyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 129231100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).